2-[1-(4-methoxyphenyl)cyclopentyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 489118
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c12nc([nH]c1CCCNC2=O)C1(c2ccc(cc2)OC)CCCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C19H23N3O2/c1-24-14-8-6-13(7-9-14)19(10-2-3-11-19)18-21-15-5-4-12-20-17(23)16(15)22-18/h6-9H,2-5,10-12H2,1H3,(H,20,23)(H,21,22)
• InChIKey: BSINHIHLSLCWGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(4-methoxyphenyl)cyclopentyl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-[1-(4-methoxyphenyl)cyclopentyl]-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-[1-(4-methoxyphenyl)cyclopentyl]-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 9.348136
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8842843
• LogD (pH = 7.4): 2.88333
• Log P: 2.8876386
• 摩尔折射率: 103.1535 cm^3
• 极化性: 35.286617 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.31
• LOG S: -4.4
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 3